4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate

C45H38Cl4N2O9S2 — CID 91143634

IUPAC4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate
SMILESCOC(=O)/C(=C/c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1)OC.COC(=O)C(C)OC.O=Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H17Cl2NO4S.C18H11Cl2NO2S.C5H10O3/c1-28-20(22(27)29-2)9-13-3-5-14(6-4-13)19(26)11-21-25-18(12-30-21)15-7-8-16(23)17(24)10-15;19-14-6-5-13(7-15(14)20)16-10-24-18(21-16)8-17(23)12-3-1-11(9-22)2-4-12;1-4(7-2)5(6)8-3/h3-10,12H,11H2,1-2H3;1-7,9-10H,8H2;4H,1-3H3/b20-9-;;
InChIKeyUIDXSXVWGWISHF-DPCMBIKASA-N
MW956.75 g/mol
LogP11.25
Rot. Bonds14

About 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate

4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate (PubChem CID 91143634) has the molecular formula C45H38Cl4N2O9S2 and a molecular weight of 956.75 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate.

Molecular Properties

Compound Name4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate
PubChem CID91143634
Molecular FormulaC45H38Cl4N2O9S2
Molecular Weight956.75 g/mol
Exact Mass954.08
IUPAC Name4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate
SMILESCOC(=O)/C(=C/c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1)OC.COC(=O)C(C)OC.O=Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H17Cl2NO4S.C18H11Cl2NO2S.C5H10O3/c1-28-20(22(27)29-2)9-13-3-5-14(6-4-13)19(26)11-21-25-18(12-30-21)15-7-8-16(23)17(24)10-15;19-14-6-5-13(7-15(14)20)16-10-24-18(21-16)8-17(23)12-3-1-11(9-22)2-4-12;1-4(7-2)5(6)8-3/h3-10,12H,11H2,1-2H3;1-7,9-10H,8H2;4H,1-3H3/b20-9-;;
InChIKeyUIDXSXVWGWISHF-DPCMBIKASA-N
XLogP11.25
TPSA148.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.75
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate?
The IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate (CID 91143634) is 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate.
What is the SMILES notation for 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate?
The canonical SMILES for 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate is COC(=O)/C(=C/c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1)OC.COC(=O)C(C)OC.O=Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate?
The InChIKey is UIDXSXVWGWISHF-DPCMBIKASA-N. The full InChI is InChI=1S/C22H17Cl2NO4S.C18H11Cl2NO2S.C5H10O3/c1-28-20(22(27)29-2)9-13-3-5-14(6-4-13)19(26)11-21-25-18(12-30-21)15-7-8-16(23)17(24)10-15;19-14-6-5-13(7-15(14)20)16-10-24-18(21-16)8-17(23)12-3-1-11(9-22)2-4-12;1-4(7-2)5(6)8-3/h3-10,12H,11H2,1-2H3;1-7,9-10H,8H2;4H,1-3H3/b20-9-;;.
What are the key properties of 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate?
4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate has a molecular weight of 956.75 g/mol, XLogP of 11.25, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]benzaldehyde;methyl (Z)-3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate is sourced from PubChem (CID 91143634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).